2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 76641
• Molecular Formular: C8H12N4OS2
• Molecular Mass: 244.33708
• Monoisotopic Mass: 244.04525302
• SMILES: N1(CCCC1)C(=O)CSc1nnc(s1)N
• Canonical SMILES: O=C(N1CCCC1)CSc1nnc(s1)N
• InChI: InChI=1S/C8H12N4OS2/c9-7-10-11-8(15-7)14-5-6(13)12-3-1-2-4-12/h1-5H2,(H2,9,10)
• InChIKey: SYEPKTKKTFKMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulphanyl]-1-(pyrrolidin-1-yl)ethan-1-one; 2-Amino-5-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]thio}-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD02317472
• PubChem SID: 162041545
• PubChem CID: 558211

CALCULATED PROPERTIES

• Acid pKa: 14.450418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12893783
• LogD (pH = 7.4): 0.12893943
• Log P: 0.1289395
• Molar Refractivity: 63.1839 cm^3
• Polarizability: 23.093307 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant